(1S,5R)-6-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 535066
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: n1c(onc1CSC)CN1[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: CSCc1noc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C17H28N4O2S/c1-24-12-16-18-17(23-19-16)11-21-9-13-2-3-15(21)10-20(8-13)14-4-6-22-7-5-14/h13-15H,2-12H2,1H3/t13-,15+/m0/s1
• InChIKey: LVOLZPYDDDOQRM-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8034158
• LogD (pH = 7.4): 0.028481286
• Log P: 1.2649078
• 摩尔折射率: 97.9954 cm^3
• 极化性: 37.693172 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5